REMARK Name = BDB025628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.117 0.025 0.020 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.047 0.652 0.527 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.008 1.960 1.024 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.215 2.685 1.038 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -2.351 2.046 0.519 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -3.533 2.683 0.502 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.312 0.746 0.015 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -3.786 -3.803 -2.353 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -2.405 -3.392 -2.125 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -1.999 -3.566 -0.714 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -1.960 -2.260 0.111 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -1.009 -1.291 -0.488 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -0.945 -1.333 -1.975 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -2.191 -2.004 -2.591 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 -1.272 4.054 1.574 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -0.615 4.446 2.732 0.00 0.00 +0.126 A ATOM 17 N LIG 1 -0.648 5.691 3.253 0.00 0.00 -0.203 NA ATOM 18 C LIG 1 -1.378 6.567 2.567 0.00 0.00 +0.315 A ATOM 19 N LIG 1 -2.063 6.349 1.446 0.00 0.00 -0.203 NA ATOM 20 C LIG 1 -1.990 5.082 0.977 0.00 0.00 +0.126 A BRANCH 18 21 ATOM 21 O LIG 1 -1.456 7.836 3.042 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -2.035 8.211 2.360 0.00 0.00 +0.295 HD ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 23 ATOM 23 N LIG 1 1.222 -0.126 0.484 0.00 0.00 -0.280 N ATOM 24 H LIG 1 1.056 -1.042 0.069 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.472 0.196 0.949 0.00 0.00 +0.250 C ATOM 26 O LIG 1 2.809 1.210 1.546 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.468 -0.883 0.699 0.00 0.00 +0.065 A ATOM 28 C LIG 1 3.978 -1.225 -0.625 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.888 -2.212 -0.743 0.00 0.00 +0.083 A ATOM 30 C LIG 1 5.373 -2.943 0.454 0.00 0.00 +0.249 A ATOM 31 O LIG 1 6.190 -3.849 0.355 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 4.848 -2.535 1.654 0.00 0.00 -0.328 N ATOM 33 H LIG 1 5.193 -3.021 2.475 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 3.925 -1.527 1.785 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 3.502 -0.440 -1.807 0.00 0.00 +0.418 C ATOM 36 F LIG 1 2.201 -0.707 -2.086 0.00 0.00 -0.166 F ATOM 37 F LIG 1 4.199 -0.733 -2.936 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.609 0.897 -1.625 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 6